element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:07:57 503.668006 25.2409 BFGS: 1 16:07:57 499.851783 25.0242 BFGS: 2 16:07:57 496.073922 24.8092 BFGS: 3 16:07:57 492.333381 24.5957 BFGS: 4 16:07:57 488.629338 24.3838 BFGS: 5 16:07:58 484.961024 24.1740 BFGS: 6 16:07:58 481.326221 23.9684 BFGS: 7 16:07:58 477.721474 23.7642 BFGS: 8 16:07:58 474.146532 23.5612 BFGS: 9 16:07:58 470.601162 23.3594 BFGS: 10 16:07:58 467.085139 23.1589 BFGS: 11 16:07:58 463.598249 22.9596 BFGS: 12 16:07:58 460.142422 22.7617 BFGS: 13 16:07:58 456.720236 22.5653 BFGS: 14 16:07:58 453.331257 22.3703 BFGS: 15 16:07:58 449.975070 22.1768 BFGS: 16 16:07:58 446.651278 21.9847 BFGS: 17 16:07:58 443.359487 21.7951 BFGS: 18 16:07:58 440.098338 21.6122 BFGS: 19 16:07:58 436.864227 21.4304 BFGS: 20 16:07:58 433.656847 21.2498 BFGS: 21 16:07:58 430.475897 21.0704 BFGS: 22 16:07:58 427.321491 20.8923 BFGS: 23 16:07:58 424.194495 20.7153 BFGS: 24 16:07:58 421.094636 20.5396 BFGS: 25 16:07:58 418.021654 20.3650 BFGS: 26 16:07:58 414.975148 20.1934 BFGS: 27 16:07:58 411.956672 20.0244 BFGS: 28 16:07:58 408.967142 19.8566 BFGS: 29 16:07:58 406.006265 19.6901 BFGS: 30 16:07:58 403.073750 19.5249 BFGS: 31 16:07:58 400.169312 19.3609 BFGS: 32 16:07:58 397.292667 19.1984 BFGS: 33 16:07:58 394.443236 19.0384 BFGS: 34 16:07:58 391.619944 18.8796 BFGS: 35 16:07:58 388.822553 18.7220 BFGS: 36 16:07:59 386.050716 18.5669 BFGS: 37 16:07:59 383.303368 18.4128 BFGS: 38 16:07:59 380.580346 18.2597 BFGS: 39 16:07:59 377.881490 18.1077 BFGS: 40 16:07:59 375.206636 17.9566 BFGS: 41 16:07:59 372.555621 17.8065 BFGS: 42 16:07:59 369.928278 17.6574 BFGS: 43 16:07:59 367.324445 17.5093 BFGS: 44 16:07:59 364.743957 17.3621 BFGS: 45 16:07:59 362.186648 17.2159 BFGS: 46 16:07:59 359.652354 17.0707 BFGS: 47 16:07:59 357.140912 16.9264 BFGS: 48 16:08:00 354.652152 16.7834 BFGS: 49 16:08:00 352.185679 16.6429 BFGS: 50 16:08:00 349.741002 16.5033 BFGS: 51 16:08:00 347.317985 16.3646 BFGS: 52 16:08:00 344.916492 16.2279 BFGS: 53 16:08:00 342.536371 16.0949 BFGS: 54 16:08:00 340.176778 15.9688 BFGS: 55 16:08:00 337.837132 15.8434 BFGS: 56 16:08:00 335.517275 15.7188 BFGS: 57 16:08:00 333.216488 15.5950 BFGS: 58 16:08:00 330.934004 15.4717 BFGS: 59 16:08:01 328.669678 15.3491 BFGS: 60 16:08:01 326.423367 15.2271 BFGS: 61 16:08:01 324.194932 15.1058 BFGS: 62 16:08:01 321.984240 14.9851 BFGS: 63 16:08:01 319.791131 14.8658 BFGS: 64 16:08:01 317.615392 14.7481 BFGS: 65 16:08:01 315.456951 14.6309 BFGS: 66 16:08:01 313.315667 14.5144 BFGS: 67 16:08:01 311.191407 14.3985 BFGS: 68 16:08:01 309.084040 14.2832 BFGS: 69 16:08:01 306.993441 14.1690 BFGS: 70 16:08:01 304.919487 14.0559 BFGS: 71 16:08:01 302.862007 13.9437 BFGS: 72 16:08:01 300.821751 13.8361 BFGS: 73 16:08:01 298.799380 13.7290 BFGS: 74 16:08:01 296.794740 13.6227 BFGS: 75 16:08:01 294.807677 13.5170 BFGS: 76 16:08:01 292.838043 13.4120 BFGS: 77 16:08:01 290.885692 13.3076 BFGS: 78 16:08:01 288.950465 13.2040 BFGS: 79 16:08:01 287.031811 13.1012 BFGS: 80 16:08:01 285.129161 12.9990 BFGS: 81 16:08:01 283.242389 12.8974 BFGS: 82 16:08:01 281.371374 12.7963 BFGS: 83 16:08:01 279.515998 12.6959 BFGS: 84 16:08:01 277.676144 12.5960 BFGS: 85 16:08:01 275.851697 12.4967 BFGS: 86 16:08:01 274.042545 12.3979 BFGS: 87 16:08:01 272.248577 12.2997 BFGS: 88 16:08:01 270.469686 12.2021 BFGS: 89 16:08:01 268.705763 12.1050 BFGS: 90 16:08:01 266.956654 12.0085 BFGS: 91 16:08:01 265.221600 11.9125 BFGS: 92 16:08:01 263.500208 11.8171 BFGS: 93 16:08:01 261.792393 11.7222 BFGS: 94 16:08:01 260.097979 11.6278 BFGS: 95 16:08:01 258.416156 11.5339 BFGS: 96 16:08:02 256.746755 11.4405 BFGS: 97 16:08:02 255.089696 11.3475 BFGS: 98 16:08:02 253.444731 11.2590 BFGS: 99 16:08:02 251.812257 11.1714 BFGS: 100 16:08:02 250.191774 11.0846 BFGS: 101 16:08:02 248.583031 10.9983 BFGS: 102 16:08:02 246.985994 10.9125 BFGS: 103 16:08:02 245.400610 10.8284 BFGS: 104 16:08:02 243.826782 10.7469 BFGS: 105 16:08:02 242.264710 10.6659 BFGS: 106 16:08:02 240.714302 10.5868 BFGS: 107 16:08:02 239.175585 10.5093 BFGS: 108 16:08:02 237.648672 10.4323 BFGS: 109 16:08:02 236.133494 10.3558 BFGS: 110 16:08:02 234.629977 10.2798 BFGS: 111 16:08:02 233.138049 10.2044 BFGS: 112 16:08:02 231.657636 10.1295 BFGS: 113 16:08:02 230.188664 10.0551 BFGS: 114 16:08:02 228.731057 9.9812 BFGS: 115 16:08:02 227.284740 9.9078 BFGS: 116 16:08:02 225.849639 9.8349 BFGS: 117 16:08:02 224.425676 9.7625 BFGS: 118 16:08:02 223.012776 9.6905 BFGS: 119 16:08:02 221.610864 9.6191 BFGS: 120 16:08:02 220.219863 9.5481 BFGS: 121 16:08:02 218.839651 9.4776 BFGS: 122 16:08:02 217.469697 9.4075 BFGS: 123 16:08:02 216.109928 9.3379 BFGS: 124 16:08:02 214.760293 9.2686 BFGS: 125 16:08:02 213.420739 9.1998 BFGS: 126 16:08:02 212.091216 9.1314 BFGS: 127 16:08:02 210.771667 9.0636 BFGS: 128 16:08:02 209.461860 8.9970 BFGS: 129 16:08:02 208.161526 8.9310 BFGS: 130 16:08:02 206.870102 8.8655 BFGS: 131 16:08:02 205.587458 8.8003 BFGS: 132 16:08:02 204.313567 8.7356 BFGS: 133 16:08:02 203.048325 8.6729 BFGS: 134 16:08:02 201.791500 8.6113 BFGS: 135 16:08:02 200.543011 8.5500 BFGS: 136 16:08:02 199.302852 8.4892 BFGS: 137 16:08:03 198.070828 8.4300 BFGS: 138 16:08:03 196.845464 8.3720 BFGS: 139 16:08:03 195.625872 8.3147 BFGS: 140 16:08:03 194.411655 8.2591 BFGS: 141 16:08:03 193.203118 8.2038 BFGS: 142 16:08:03 192.000244 8.1488 BFGS: 143 16:08:03 190.803015 8.0940 BFGS: 144 16:08:03 189.611399 8.0413 BFGS: 145 16:08:03 188.425585 7.9930 BFGS: 146 16:08:03 187.246406 7.9463 BFGS: 147 16:08:03 186.074073 7.8997 BFGS: 148 16:08:03 184.908533 7.8533 BFGS: 149 16:08:03 183.749735 7.8071 BFGS: 150 16:08:03 182.597618 7.7610 BFGS: 151 16:08:03 181.451975 7.7152 BFGS: 152 16:08:03 180.312693 7.6695 BFGS: 153 16:08:03 179.179740 7.6240 BFGS: 154 16:08:03 178.053082 7.5786 BFGS: 155 16:08:03 176.932672 7.5334 BFGS: 156 16:08:03 175.818323 7.4884 BFGS: 157 16:08:03 174.709929 7.4436 BFGS: 158 16:08:03 173.607462 7.3988 BFGS: 159 16:08:03 172.510893 7.3543 BFGS: 160 16:08:03 171.420205 7.3104 BFGS: 161 16:08:03 170.335487 7.2667 BFGS: 162 16:08:03 169.256705 7.2230 BFGS: 163 16:08:03 168.183826 7.1794 BFGS: 164 16:08:03 167.116769 7.1377 BFGS: 165 16:08:03 166.055510 7.0975 BFGS: 166 16:08:03 165.000195 7.0574 BFGS: 167 16:08:03 163.950794 7.0174 BFGS: 168 16:08:03 162.907281 6.9774 BFGS: 169 16:08:03 161.869630 6.9375 BFGS: 170 16:08:03 160.837820 6.8977 BFGS: 171 16:08:03 159.811829 6.8579 BFGS: 172 16:08:03 158.791638 6.8182 BFGS: 173 16:08:03 157.777158 6.7785 BFGS: 174 16:08:03 156.768191 6.7388 BFGS: 175 16:08:03 155.764727 6.6992 BFGS: 176 16:08:03 154.766756 6.6596 BFGS: 177 16:08:03 153.774271 6.6200 BFGS: 178 16:08:03 152.787265 6.5804 BFGS: 179 16:08:03 151.805733 6.5408 BFGS: 180 16:08:03 150.829672 6.5013 BFGS: 181 16:08:03 149.859080 6.4617 BFGS: 182 16:08:03 148.893955 6.4221 BFGS: 183 16:08:03 147.934297 6.3826 BFGS: 184 16:08:03 146.980109 6.3430 BFGS: 185 16:08:03 146.031394 6.3034 BFGS: 186 16:08:03 145.088155 6.2639 BFGS: 187 16:08:03 144.150399 6.2243 BFGS: 188 16:08:03 143.218133 6.1847 BFGS: 189 16:08:03 142.291365 6.1451 BFGS: 190 16:08:03 141.370104 6.1055 BFGS: 191 16:08:03 140.454363 6.0660 BFGS: 192 16:08:03 139.544153 6.0264 BFGS: 193 16:08:03 138.639487 5.9868 BFGS: 194 16:08:03 137.740381 5.9472 BFGS: 195 16:08:03 136.846852 5.9076 BFGS: 196 16:08:03 135.958915 5.8680 BFGS: 197 16:08:03 135.076589 5.8284 BFGS: 198 16:08:03 134.199895 5.7889 BFGS: 199 16:08:03 133.328851 5.7493 BFGS: 200 16:08:03 132.463480 5.7098 BFGS: 201 16:08:03 131.603804 5.6703 BFGS: 202 16:08:03 130.749846 5.6309 BFGS: 203 16:08:03 129.901629 5.5914 BFGS: 204 16:08:03 129.059178 5.5520 BFGS: 205 16:08:04 128.222516 5.5127 BFGS: 206 16:08:04 127.391670 5.4734 BFGS: 207 16:08:04 126.566663 5.4341 BFGS: 208 16:08:04 125.747521 5.3949 BFGS: 209 16:08:04 124.934269 5.3558 BFGS: 210 16:08:04 124.126932 5.3167 BFGS: 211 16:08:04 123.325534 5.2778 BFGS: 212 16:08:04 122.530080 5.2389 BFGS: 213 16:08:04 121.740416 5.2003 BFGS: 214 16:08:04 120.956476 5.1618 BFGS: 215 16:08:04 120.178271 5.1234 BFGS: 216 16:08:04 119.405811 5.0850 BFGS: 217 16:08:04 118.639107 5.0468 BFGS: 218 16:08:04 117.878169 5.0087 BFGS: 219 16:08:04 117.123005 4.9707 BFGS: 220 16:08:04 116.373625 4.9328 BFGS: 221 16:08:04 115.630034 4.8951 BFGS: 222 16:08:04 114.892240 4.8575 BFGS: 223 16:08:04 114.160246 4.8201 BFGS: 224 16:08:04 113.433975 4.7838 BFGS: 225 16:08:04 112.713136 4.7489 BFGS: 226 16:08:04 111.997279 4.7195 BFGS: 227 16:08:04 111.286339 4.6902 BFGS: 228 16:08:04 110.580055 4.6617 BFGS: 229 16:08:04 109.878235 4.6334 BFGS: 230 16:08:04 109.180951 4.6052 BFGS: 231 16:08:04 108.488224 4.5771 BFGS: 232 16:08:04 107.800077 4.5491 BFGS: 233 16:08:04 107.116531 4.5212 BFGS: 234 16:08:04 106.437606 4.4934 BFGS: 235 16:08:04 105.763320 4.4656 BFGS: 236 16:08:04 105.093690 4.4380 BFGS: 237 16:08:04 104.428732 4.4104 BFGS: 238 16:08:04 103.768460 4.3830 BFGS: 239 16:08:04 103.112886 4.3556 BFGS: 240 16:08:04 102.461963 4.3293 BFGS: 241 16:08:04 101.815129 4.3045 BFGS: 242 16:08:04 101.172174 4.2798 BFGS: 243 16:08:04 100.533123 4.2551 BFGS: 244 16:08:04 99.898000 4.2305 BFGS: 245 16:08:04 99.266827 4.2059 BFGS: 246 16:08:04 98.639627 4.1814 BFGS: 247 16:08:04 98.016420 4.1570 BFGS: 248 16:08:04 97.397225 4.1326 BFGS: 249 16:08:04 96.782060 4.1083 BFGS: 250 16:08:04 96.170943 4.0841 BFGS: 251 16:08:04 95.563888 4.0600 BFGS: 252 16:08:04 94.960908 4.0359 BFGS: 253 16:08:04 94.362016 4.0118 BFGS: 254 16:08:04 93.767221 3.9879 BFGS: 255 16:08:04 93.176531 3.9640 BFGS: 256 16:08:04 92.589954 3.9401 BFGS: 257 16:08:04 92.007492 3.9164 BFGS: 258 16:08:04 91.429149 3.8927 BFGS: 259 16:08:04 90.854926 3.8691 BFGS: 260 16:08:04 90.284821 3.8456 BFGS: 261 16:08:04 89.718832 3.8221 BFGS: 262 16:08:04 89.156952 3.7988 BFGS: 263 16:08:04 88.599174 3.7755 BFGS: 264 16:08:04 88.045491 3.7522 BFGS: 265 16:08:04 87.495891 3.7291 BFGS: 266 16:08:04 86.950182 3.7077 BFGS: 267 16:08:05 86.407854 3.6866 BFGS: 268 16:08:05 85.868867 3.6656 BFGS: 269 16:08:05 85.333224 3.6446 BFGS: 270 16:08:05 84.800928 3.6236 BFGS: 271 16:08:05 84.271979 3.6027 BFGS: 272 16:08:05 83.746377 3.5819 BFGS: 273 16:08:05 83.224123 3.5611 BFGS: 274 16:08:05 82.705214 3.5404 BFGS: 275 16:08:05 82.189647 3.5197 BFGS: 276 16:08:05 81.677420 3.4991 BFGS: 277 16:08:05 81.168527 3.4785 BFGS: 278 16:08:05 80.662963 3.4580 BFGS: 279 16:08:05 80.160720 3.4375 BFGS: 280 16:08:05 79.661793 3.4171 BFGS: 281 16:08:05 79.166171 3.3968 BFGS: 282 16:08:05 78.673845 3.3765 BFGS: 283 16:08:05 78.184805 3.3563 BFGS: 284 16:08:05 77.699039 3.3361 BFGS: 285 16:08:05 77.216534 3.3160 BFGS: 286 16:08:05 76.737278 3.2960 BFGS: 287 16:08:05 76.261257 3.2760 BFGS: 288 16:08:05 75.788454 3.2561 BFGS: 289 16:08:05 75.318855 3.2363 BFGS: 290 16:08:05 74.852444 3.2166 BFGS: 291 16:08:05 74.389161 3.1980 BFGS: 292 16:08:05 73.928698 3.1804 BFGS: 293 16:08:05 73.470945 3.1629 BFGS: 294 16:08:05 73.015889 3.1454 BFGS: 295 16:08:05 72.563520 3.1280 BFGS: 296 16:08:05 72.113819 3.1108 BFGS: 297 16:08:05 71.666590 3.0942 BFGS: 298 16:08:05 71.221827 3.0776 BFGS: 299 16:08:05 70.779525 3.0611 BFGS: 300 16:08:05 70.339677 3.0446 BFGS: 301 16:08:05 69.902277 3.0282 BFGS: 302 16:08:06 69.467321 3.0118 BFGS: 303 16:08:06 69.034800 2.9955 BFGS: 304 16:08:06 68.604710 2.9792 BFGS: 305 16:08:06 68.177043 2.9630 BFGS: 306 16:08:06 67.751793 2.9468 BFGS: 307 16:08:06 67.328954 2.9307 BFGS: 308 16:08:06 66.908518 2.9146 BFGS: 309 16:08:06 66.490479 2.8986 BFGS: 310 16:08:06 66.074830 2.8826 BFGS: 311 16:08:06 65.661564 2.8666 BFGS: 312 16:08:06 65.250397 2.8532 BFGS: 313 16:08:06 64.841059 2.8400 BFGS: 314 16:08:06 64.433526 2.8269 BFGS: 315 16:08:06 64.027794 2.8138 BFGS: 316 16:08:06 63.623857 2.8007 BFGS: 317 16:08:06 63.221712 2.7877 BFGS: 318 16:08:06 62.821354 2.7747 BFGS: 319 16:08:06 62.422780 2.7618 BFGS: 320 16:08:06 62.025984 2.7489 BFGS: 321 16:08:06 61.630964 2.7360 BFGS: 322 16:08:06 61.237715 2.7232 BFGS: 323 16:08:06 60.846234 2.7104 BFGS: 324 16:08:06 60.456516 2.6976 BFGS: 325 16:08:06 60.068559 2.6849 BFGS: 326 16:08:06 59.682359 2.6722 BFGS: 327 16:08:06 59.297912 2.6596 BFGS: 328 16:08:06 58.915215 2.6470 BFGS: 329 16:08:06 58.534265 2.6344 BFGS: 330 16:08:06 58.155059 2.6219 BFGS: 331 16:08:06 57.777594 2.6094 BFGS: 332 16:08:06 57.401866 2.5969 BFGS: 333 16:08:06 57.027873 2.5845 BFGS: 334 16:08:06 56.655611 2.5721 BFGS: 335 16:08:06 56.285079 2.5597 BFGS: 336 16:08:06 55.916274 2.5474 BFGS: 337 16:08:06 55.549192 2.5351 BFGS: 338 16:08:06 55.183831 2.5229 BFGS: 339 16:08:06 54.820190 2.5106 BFGS: 340 16:08:06 54.458264 2.4984 BFGS: 341 16:08:06 54.098052 2.4863 BFGS: 342 16:08:06 53.739553 2.4742 BFGS: 343 16:08:06 53.382762 2.4621 BFGS: 344 16:08:06 53.027679 2.4500 BFGS: 345 16:08:06 52.674300 2.4380 BFGS: 346 16:08:06 52.322625 2.4260 BFGS: 347 16:08:06 51.972650 2.4141 BFGS: 348 16:08:06 51.624375 2.4022 BFGS: 349 16:08:06 51.277796 2.3903 BFGS: 350 16:08:06 50.932912 2.3784 BFGS: 351 16:08:06 50.589722 2.3666 BFGS: 352 16:08:06 50.248223 2.3548 BFGS: 353 16:08:06 49.908413 2.3431 BFGS: 354 16:08:06 49.570292 2.3313 BFGS: 355 16:08:06 49.233856 2.3196 BFGS: 356 16:08:06 48.899105 2.3080 BFGS: 357 16:08:06 48.566036 2.2963 BFGS: 358 16:08:06 48.234648 2.2848 BFGS: 359 16:08:06 47.904940 2.2732 BFGS: 360 16:08:06 47.576910 2.2617 BFGS: 361 16:08:06 47.250556 2.2502 BFGS: 362 16:08:06 46.925876 2.2387 BFGS: 363 16:08:06 46.602870 2.2272 BFGS: 364 16:08:06 46.281534 2.2158 BFGS: 365 16:08:07 45.961869 2.2045 BFGS: 366 16:08:07 45.643872 2.1931 BFGS: 367 16:08:07 45.327542 2.1818 BFGS: 368 16:08:07 45.012877 2.1705 BFGS: 369 16:08:07 44.699875 2.1593 BFGS: 370 16:08:07 44.388536 2.1480 BFGS: 371 16:08:07 44.078856 2.1369 BFGS: 372 16:08:07 43.770835 2.1257 BFGS: 373 16:08:07 43.464472 2.1146 BFGS: 374 16:08:07 43.159763 2.1035 BFGS: 375 16:08:07 42.856708 2.0924 BFGS: 376 16:08:07 42.555304 2.0814 BFGS: 377 16:08:07 42.255550 2.0704 BFGS: 378 16:08:07 41.957444 2.0594 BFGS: 379 16:08:07 41.660984 2.0484 BFGS: 380 16:08:07 41.366168 2.0375 BFGS: 381 16:08:07 41.072994 2.0266 BFGS: 382 16:08:07 40.781460 2.0158 BFGS: 383 16:08:07 40.491563 2.0050 BFGS: 384 16:08:07 40.203302 1.9942 BFGS: 385 16:08:07 39.916674 1.9834 BFGS: 386 16:08:07 39.631676 1.9727 BFGS: 387 16:08:07 39.348306 1.9620 BFGS: 388 16:08:07 39.066561 1.9513 BFGS: 389 16:08:07 38.786439 1.9407 BFGS: 390 16:08:07 38.507937 1.9301 BFGS: 391 16:08:07 38.231052 1.9195 BFGS: 392 16:08:07 37.955780 1.9090 BFGS: 393 16:08:07 37.682119 1.8984 BFGS: 394 16:08:07 37.410066 1.8880 BFGS: 395 16:08:07 37.139617 1.8775 BFGS: 396 16:08:07 36.870768 1.8671 BFGS: 397 16:08:07 36.603516 1.8567 BFGS: 398 16:08:07 36.337857 1.8463 BFGS: 399 16:08:07 36.073787 1.8360 BFGS: 400 16:08:07 35.811302 1.8257 BFGS: 401 16:08:07 35.550397 1.8155 BFGS: 402 16:08:08 35.291069 1.8052 BFGS: 403 16:08:08 35.033313 1.7950 BFGS: 404 16:08:08 34.777124 1.7849 BFGS: 405 16:08:08 34.522497 1.7747 BFGS: 406 16:08:08 34.269428 1.7646 BFGS: 407 16:08:08 34.017911 1.7546 BFGS: 408 16:08:08 33.767940 1.7445 BFGS: 409 16:08:08 33.519511 1.7345 BFGS: 410 16:08:08 33.272617 1.7245 BFGS: 411 16:08:08 33.027253 1.7146 BFGS: 412 16:08:08 32.783413 1.7047 BFGS: 413 16:08:08 32.541091 1.6948 BFGS: 414 16:08:08 32.300279 1.6850 BFGS: 415 16:08:08 32.060973 1.6752 BFGS: 416 16:08:08 31.823164 1.6654 BFGS: 417 16:08:08 31.586847 1.6557 BFGS: 418 16:08:08 31.352014 1.6460 BFGS: 419 16:08:08 31.118657 1.6363 BFGS: 420 16:08:08 30.886771 1.6267 BFGS: 421 16:08:08 30.656346 1.6170 BFGS: 422 16:08:08 30.427376 1.6075 BFGS: 423 16:08:08 30.199852 1.5979 BFGS: 424 16:08:08 29.973767 1.5884 BFGS: 425 16:08:08 29.749112 1.5790 BFGS: 426 16:08:08 29.525879 1.5696 BFGS: 427 16:08:08 29.304060 1.5602 BFGS: 428 16:08:08 29.083646 1.5508 BFGS: 429 16:08:08 28.864628 1.5415 BFGS: 430 16:08:08 28.646997 1.5322 BFGS: 431 16:08:08 28.430745 1.5229 BFGS: 432 16:08:08 28.215862 1.5137 BFGS: 433 16:08:08 28.002339 1.5045 BFGS: 434 16:08:08 27.790167 1.4954 BFGS: 435 16:08:08 27.579335 1.4863 BFGS: 436 16:08:08 27.369836 1.4772 BFGS: 437 16:08:08 27.161658 1.4682 BFGS: 438 16:08:08 26.954792 1.4592 BFGS: 439 16:08:08 26.749228 1.4502 BFGS: 440 16:08:09 26.544957 1.4413 BFGS: 441 16:08:09 26.341967 1.4324 BFGS: 442 16:08:09 26.140250 1.4236 BFGS: 443 16:08:09 25.939795 1.4148 BFGS: 444 16:08:09 25.740591 1.4060 BFGS: 445 16:08:09 25.542629 1.3972 BFGS: 446 16:08:09 25.345898 1.3885 BFGS: 447 16:08:09 25.150387 1.3799 BFGS: 448 16:08:09 24.956087 1.3713 BFGS: 449 16:08:09 24.762987 1.3627 BFGS: 450 16:08:09 24.571076 1.3541 BFGS: 451 16:08:09 24.380344 1.3456 BFGS: 452 16:08:09 24.190781 1.3372 BFGS: 453 16:08:09 24.002376 1.3287 BFGS: 454 16:08:09 23.815119 1.3203 BFGS: 455 16:08:09 23.628999 1.3120 BFGS: 456 16:08:09 23.444006 1.3037 BFGS: 457 16:08:09 23.260129 1.2954 BFGS: 458 16:08:09 23.077359 1.2871 BFGS: 459 16:08:09 22.895684 1.2789 BFGS: 460 16:08:09 22.715095 1.2708 BFGS: 461 16:08:09 22.535582 1.2626 BFGS: 462 16:08:09 22.357134 1.2546 BFGS: 463 16:08:09 22.179718 1.2470 BFGS: 464 16:08:09 22.003216 1.2401 BFGS: 465 16:08:09 21.827650 1.2331 BFGS: 466 16:08:09 21.653015 1.2262 BFGS: 467 16:08:09 21.479309 1.2194 BFGS: 468 16:08:09 21.306528 1.2125 BFGS: 469 16:08:09 21.134668 1.2057 BFGS: 470 16:08:09 20.963725 1.1989 BFGS: 471 16:08:09 20.793697 1.1921 BFGS: 472 16:08:09 20.624580 1.1853 BFGS: 473 16:08:09 20.456370 1.1786 BFGS: 474 16:08:09 20.289065 1.1719 BFGS: 475 16:08:09 20.122659 1.1652 BFGS: 476 16:08:09 19.957152 1.1585 BFGS: 477 16:08:09 19.792538 1.1519 BFGS: 478 16:08:09 19.628816 1.1453 BFGS: 479 16:08:09 19.465981 1.1387 BFGS: 480 16:08:09 19.304030 1.1321 BFGS: 481 16:08:09 19.142961 1.1256 BFGS: 482 16:08:09 18.982770 1.1190 BFGS: 483 16:08:09 18.823453 1.1125 BFGS: 484 16:08:09 18.665009 1.1060 BFGS: 485 16:08:09 18.507433 1.0996 BFGS: 486 16:08:09 18.350723 1.0931 BFGS: 487 16:08:09 18.194875 1.0867 BFGS: 488 16:08:09 18.039887 1.0803 BFGS: 489 16:08:09 17.885755 1.0739 BFGS: 490 16:08:09 17.732476 1.0676 BFGS: 491 16:08:09 17.580048 1.0612 BFGS: 492 16:08:09 17.428467 1.0549 BFGS: 493 16:08:09 17.277731 1.0486 BFGS: 494 16:08:09 17.127835 1.0423 BFGS: 495 16:08:09 16.978779 1.0361 BFGS: 496 16:08:09 16.830558 1.0298 BFGS: 497 16:08:09 16.683169 1.0236 BFGS: 498 16:08:09 16.536610 1.0174 BFGS: 499 16:08:09 16.390878 1.0113 BFGS: 500 16:08:09 16.245970 1.0051 BFGS: 501 16:08:09 16.101883 0.9990 BFGS: 502 16:08:09 15.958613 0.9929 BFGS: 503 16:08:09 15.816159 0.9868 BFGS: 504 16:08:09 15.674518 0.9807 BFGS: 505 16:08:09 15.533686 0.9747 BFGS: 506 16:08:09 15.393661 0.9686 BFGS: 507 16:08:09 15.254440 0.9626 BFGS: 508 16:08:09 15.116020 0.9566 BFGS: 509 16:08:09 14.978398 0.9506 BFGS: 510 16:08:09 14.841572 0.9447 BFGS: 511 16:08:09 14.705539 0.9388 BFGS: 512 16:08:09 14.570297 0.9328 BFGS: 513 16:08:09 14.435841 0.9269 BFGS: 514 16:08:09 14.302171 0.9211 BFGS: 515 16:08:09 14.169283 0.9152 BFGS: 516 16:08:09 14.037174 0.9094 BFGS: 517 16:08:09 13.905842 0.9036 BFGS: 518 16:08:09 13.775284 0.8978 BFGS: 519 16:08:09 13.645497 0.8920 BFGS: 520 16:08:09 13.516480 0.8862 BFGS: 521 16:08:09 13.388229 0.8805 BFGS: 522 16:08:09 13.260742 0.8747 BFGS: 523 16:08:09 13.134016 0.8690 BFGS: 524 16:08:09 13.008049 0.8633 BFGS: 525 16:08:09 12.882839 0.8577 BFGS: 526 16:08:09 12.758382 0.8520 BFGS: 527 16:08:09 12.634676 0.8464 BFGS: 528 16:08:09 12.511720 0.8408 BFGS: 529 16:08:09 12.389510 0.8352 BFGS: 530 16:08:09 12.268044 0.8296 BFGS: 531 16:08:09 12.147321 0.8240 BFGS: 532 16:08:09 12.027336 0.8185 BFGS: 533 16:08:09 11.908089 0.8130 BFGS: 534 16:08:10 11.789577 0.8075 BFGS: 535 16:08:10 11.671797 0.8020 BFGS: 536 16:08:10 11.554748 0.7965 BFGS: 537 16:08:10 11.438427 0.7910 BFGS: 538 16:08:10 11.322832 0.7856 BFGS: 539 16:08:10 11.207961 0.7802 BFGS: 540 16:08:10 11.093812 0.7748 BFGS: 541 16:08:10 10.980383 0.7694 BFGS: 542 16:08:10 10.867671 0.7640 BFGS: 543 16:08:10 10.755675 0.7587 BFGS: 544 16:08:10 10.644392 0.7533 BFGS: 545 16:08:10 10.533821 0.7480 BFGS: 546 16:08:10 10.423960 0.7427 BFGS: 547 16:08:10 10.314806 0.7374 BFGS: 548 16:08:10 10.206359 0.7322 BFGS: 549 16:08:10 10.098615 0.7269 BFGS: 550 16:08:10 9.991574 0.7217 BFGS: 551 16:08:10 9.885233 0.7165 BFGS: 552 16:08:10 9.779591 0.7113 BFGS: 553 16:08:10 9.674645 0.7061 BFGS: 554 16:08:10 9.570395 0.7009 BFGS: 555 16:08:10 9.466839 0.6958 BFGS: 556 16:08:10 9.363974 0.6906 BFGS: 557 16:08:10 9.261800 0.6855 BFGS: 558 16:08:10 9.160315 0.6804 BFGS: 559 16:08:10 9.059516 0.6753 BFGS: 560 16:08:10 8.959404 0.6702 BFGS: 561 16:08:10 8.859976 0.6652 BFGS: 562 16:08:10 8.761230 0.6601 BFGS: 563 16:08:10 8.663166 0.6551 BFGS: 564 16:08:10 8.565783 0.6501 BFGS: 565 16:08:10 8.469077 0.6451 BFGS: 566 16:08:10 8.373049 0.6401 BFGS: 567 16:08:10 8.277697 0.6352 BFGS: 568 16:08:10 8.183020 0.6302 BFGS: 569 16:08:10 8.089017 0.6253 BFGS: 570 16:08:10 7.995686 0.6204 BFGS: 571 16:08:10 7.903026 0.6154 BFGS: 572 16:08:10 7.811036 0.6106 BFGS: 573 16:08:10 7.719715 0.6057 BFGS: 574 16:08:10 7.629062 0.6008 BFGS: 575 16:08:10 7.539075 0.5960 BFGS: 576 16:08:10 7.449755 0.5911 BFGS: 577 16:08:10 7.361099 0.5863 BFGS: 578 16:08:10 7.273107 0.5815 BFGS: 579 16:08:10 7.185778 0.5767 BFGS: 580 16:08:10 7.099110 0.5720 BFGS: 581 16:08:10 7.013104 0.5672 BFGS: 582 16:08:10 6.927757 0.5624 BFGS: 583 16:08:10 6.843070 0.5577 BFGS: 584 16:08:10 6.759042 0.5530 BFGS: 585 16:08:10 6.675670 0.5483 BFGS: 586 16:08:10 6.592956 0.5436 BFGS: 587 16:08:10 6.510898 0.5389 BFGS: 588 16:08:10 6.429495 0.5342 BFGS: 589 16:08:10 6.348746 0.5296 BFGS: 590 16:08:10 6.268652 0.5250 BFGS: 591 16:08:10 6.189210 0.5203 BFGS: 592 16:08:10 6.110421 0.5157 BFGS: 593 16:08:10 6.032268 0.5115 BFGS: 594 16:08:10 5.954722 0.5074 BFGS: 595 16:08:10 5.877785 0.5033 BFGS: 596 16:08:10 5.801454 0.4992 BFGS: 597 16:08:10 5.725726 0.4951 BFGS: 598 16:08:10 5.650600 0.4911 BFGS: 599 16:08:10 5.576062 0.4873 BFGS: 600 16:08:10 5.502074 0.4837 BFGS: 601 16:08:10 5.428635 0.4802 BFGS: 602 16:08:10 5.355746 0.4766 BFGS: 603 16:08:10 5.283404 0.4730 BFGS: 604 16:08:10 5.211610 0.4694 BFGS: 605 16:08:10 5.140361 0.4659 BFGS: 606 16:08:10 5.069658 0.4623 BFGS: 607 16:08:10 4.999500 0.4588 BFGS: 608 16:08:10 4.929885 0.4553 BFGS: 609 16:08:10 4.860814 0.4518 BFGS: 610 16:08:10 4.792284 0.4483 BFGS: 611 16:08:10 4.724295 0.4448 BFGS: 612 16:08:10 4.656846 0.4413 BFGS: 613 16:08:10 4.589937 0.4378 BFGS: 614 16:08:10 4.523567 0.4343 BFGS: 615 16:08:10 4.457734 0.4309 BFGS: 616 16:08:10 4.392438 0.4274 BFGS: 617 16:08:10 4.327679 0.4240 BFGS: 618 16:08:11 4.263454 0.4205 BFGS: 619 16:08:11 4.199764 0.4171 BFGS: 620 16:08:11 4.136607 0.4137 BFGS: 621 16:08:11 4.073982 0.4103 BFGS: 622 16:08:11 4.011889 0.4069 BFGS: 623 16:08:11 3.950327 0.4035 BFGS: 624 16:08:11 3.889295 0.4001 BFGS: 625 16:08:11 3.828792 0.3967 BFGS: 626 16:08:11 3.768816 0.3934 BFGS: 627 16:08:11 3.709368 0.3900 BFGS: 628 16:08:11 3.650446 0.3866 BFGS: 629 16:08:11 3.592048 0.3833 BFGS: 630 16:08:11 3.534176 0.3800 BFGS: 631 16:08:11 3.476826 0.3766 BFGS: 632 16:08:11 3.419998 0.3733 BFGS: 633 16:08:11 3.363692 0.3700 BFGS: 634 16:08:11 3.307906 0.3667 BFGS: 635 16:08:11 3.252640 0.3634 BFGS: 636 16:08:11 3.197891 0.3601 BFGS: 637 16:08:11 3.143660 0.3569 BFGS: 638 16:08:11 3.089945 0.3536 BFGS: 639 16:08:11 3.036746 0.3503 BFGS: 640 16:08:11 2.984060 0.3471 BFGS: 641 16:08:11 2.931887 0.3439 BFGS: 642 16:08:11 2.880227 0.3406 BFGS: 643 16:08:11 2.829077 0.3374 BFGS: 644 16:08:11 2.778438 0.3342 BFGS: 645 16:08:11 2.728307 0.3310 BFGS: 646 16:08:11 2.678683 0.3278 BFGS: 647 16:08:11 2.629566 0.3246 BFGS: 648 16:08:11 2.580955 0.3214 BFGS: 649 16:08:11 2.532848 0.3182 BFGS: 650 16:08:11 2.485244 0.3150 BFGS: 651 16:08:11 2.438142 0.3119 BFGS: 652 16:08:11 2.391541 0.3087 BFGS: 653 16:08:11 2.345439 0.3056 BFGS: 654 16:08:11 2.299837 0.3024 BFGS: 655 16:08:11 2.254731 0.2993 BFGS: 656 16:08:11 2.210122 0.2962 BFGS: 657 16:08:11 2.166007 0.2931 BFGS: 658 16:08:11 2.122387 0.2900 BFGS: 659 16:08:11 2.079259 0.2869 BFGS: 660 16:08:11 2.036622 0.2838 BFGS: 661 16:08:11 1.994475 0.2807 BFGS: 662 16:08:11 1.952817 0.2776 BFGS: 663 16:08:11 1.911647 0.2746 BFGS: 664 16:08:11 1.870963 0.2715 BFGS: 665 16:08:11 1.830765 0.2685 BFGS: 666 16:08:11 1.791050 0.2654 BFGS: 667 16:08:11 1.751818 0.2624 BFGS: 668 16:08:11 1.713067 0.2594 BFGS: 669 16:08:11 1.674796 0.2563 BFGS: 670 16:08:11 1.637004 0.2533 BFGS: 671 16:08:11 1.599690 0.2503 BFGS: 672 16:08:11 1.562851 0.2473 BFGS: 673 16:08:11 1.526488 0.2443 BFGS: 674 16:08:11 1.490598 0.2413 BFGS: 675 16:08:11 1.455180 0.2384 BFGS: 676 16:08:11 1.420233 0.2354 BFGS: 677 16:08:11 1.385756 0.2324 BFGS: 678 16:08:11 1.351747 0.2295 BFGS: 679 16:08:11 1.318205 0.2266 BFGS: 680 16:08:11 1.285129 0.2236 BFGS: 681 16:08:11 1.252516 0.2207 BFGS: 682 16:08:12 1.220367 0.2178 BFGS: 683 16:08:12 1.188679 0.2149 BFGS: 684 16:08:12 1.157451 0.2119 BFGS: 685 16:08:12 1.126682 0.2090 BFGS: 686 16:08:12 1.096371 0.2062 BFGS: 687 16:08:12 1.066515 0.2033 BFGS: 688 16:08:12 1.037114 0.2004 BFGS: 689 16:08:12 1.008166 0.1975 BFGS: 690 16:08:12 0.979671 0.1947 BFGS: 691 16:08:12 0.951625 0.1918 BFGS: 692 16:08:12 0.924029 0.1890 BFGS: 693 16:08:12 0.896880 0.1861 BFGS: 694 16:08:12 0.870178 0.1833 BFGS: 695 16:08:12 0.843920 0.1805 BFGS: 696 16:08:12 0.818106 0.1776 BFGS: 697 16:08:12 0.792734 0.1748 BFGS: 698 16:08:12 0.767803 0.1720 BFGS: 699 16:08:12 0.743310 0.1692 BFGS: 700 16:08:12 0.719256 0.1664 BFGS: 701 16:08:12 0.695637 0.1637 BFGS: 702 16:08:12 0.672454 0.1609 BFGS: 703 16:08:12 0.649704 0.1581 BFGS: 704 16:08:12 0.627386 0.1554 BFGS: 705 16:08:12 0.605498 0.1526 BFGS: 706 16:08:12 0.584040 0.1499 BFGS: 707 16:08:12 0.563009 0.1471 BFGS: 708 16:08:12 0.542405 0.1444 BFGS: 709 16:08:12 0.522225 0.1417 BFGS: 710 16:08:12 0.502468 0.1390 BFGS: 711 16:08:12 0.483133 0.1363 BFGS: 712 16:08:12 0.464219 0.1335 BFGS: 713 16:08:12 0.445723 0.1309 BFGS: 714 16:08:12 0.427645 0.1282 BFGS: 715 16:08:12 0.409983 0.1255 BFGS: 716 16:08:12 0.392735 0.1228 BFGS: 717 16:08:12 0.375900 0.1201 BFGS: 718 16:08:12 0.359476 0.1175 BFGS: 719 16:08:12 0.343463 0.1148 BFGS: 720 16:08:12 0.327857 0.1122 BFGS: 721 16:08:12 0.312659 0.1095 BFGS: 722 16:08:12 0.297866 0.1069 BFGS: 723 16:08:12 0.283477 0.1043 BFGS: 724 16:08:12 0.269491 0.1017 BFGS: 725 16:08:12 0.255905 0.0991 BFGS: 726 16:08:12 0.242719 0.0965 BFGS: 727 16:08:12 0.229930 0.0939 BFGS: 728 16:08:12 0.217538 0.0913 BFGS: 729 16:08:12 0.205540 0.0887 BFGS: 730 16:08:12 0.193935 0.0861 BFGS: 731 16:08:12 0.182723 0.0836 BFGS: 732 16:08:12 0.171900 0.0810 BFGS: 733 16:08:12 0.161465 0.0784 BFGS: 734 16:08:12 0.151417 0.0759 BFGS: 735 16:08:12 0.141755 0.0733 BFGS: 736 16:08:12 0.132476 0.0708 BFGS: 737 16:08:12 0.123579 0.0683 BFGS: 738 16:08:12 0.115062 0.0658 BFGS: 739 16:08:12 0.106922 0.0633 BFGS: 740 16:08:12 0.099139 0.0608 BFGS: 741 16:08:12 0.091708 0.0583 BFGS: 742 16:08:12 0.084629 0.0558 BFGS: 743 16:08:12 0.077896 0.0533 BFGS: 744 16:08:12 0.071508 0.0509 BFGS: 745 16:08:12 0.065462 0.0484 BFGS: 746 16:08:12 0.059755 0.0460 BFGS: 747 16:08:12 0.054383 0.0435 BFGS: 748 16:08:12 0.049340 0.0411 BFGS: 749 16:08:12 0.044611 0.0387 BFGS: 750 16:08:12 0.040193 0.0363 BFGS: 751 16:08:12 0.036056 0.0342 BFGS: 752 16:08:12 0.032155 0.0322 BFGS: 753 16:08:12 0.028487 0.0301 BFGS: 754 16:08:12 0.025052 0.0281 BFGS: 755 16:08:12 0.021850 0.0261 BFGS: 756 16:08:12 0.018878 0.0241 BFGS: 757 16:08:12 0.016138 0.0222 BFGS: 758 16:08:12 0.013628 0.0202 BFGS: 759 16:08:12 0.011347 0.0182 BFGS: 760 16:08:12 0.009293 0.0162 BFGS: 761 16:08:12 0.007461 0.0143 BFGS: 762 16:08:12 0.005851 0.0130 BFGS: 763 16:08:12 0.004462 0.0125 BFGS: 764 16:08:12 0.003292 0.0120 BFGS: 765 16:08:12 0.002340 0.0112 BFGS: 766 16:08:12 0.001575 0.0096 BFGS: 767 16:08:12 0.000986 0.0079 BFGS: 768 16:08:12 0.000570 0.0058 BFGS: 769 16:08:12 0.000301 0.0034 BFGS: 770 16:08:12 0.000134 0.0031 BFGS: 771 16:08:12 0.000040 0.0029 BFGS: 772 16:08:12 0.000013 0.0022 BFGS: 773 16:08:12 0.000006 0.0016 BFGS: 774 16:08:12 0.000000 0.0000 BFGS: 775 16:08:12 0.000000 0.0000 Minimization converged after 775 steps. Maximum force component: 1.0920806832744961e-09 eV/Angstrom Maximum stress component: 3.27846564726321e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.51160687e-01] [6.66666667e-01 3.33333333e-01 5.84494020e-01] [3.33333333e-01 6.66666667e-01 9.17827353e-01] [1.00000000e+00 1.00000000e+00 7.48839313e-01] [6.66666667e-01 3.33333333e-01 8.21726466e-02] [3.33333333e-01 6.66666667e-01 4.15505980e-01] [6.67466779e-01 8.63647851e-01 8.49475771e-02] [1.36352149e-01 8.03818929e-01 8.49475771e-02] [1.96181071e-01 3.32533221e-01 8.49475771e-02] [3.34133446e-01 1.96981184e-01 4.18280910e-01] [8.03018816e-01 1.37152262e-01 4.18280910e-01] [8.62847738e-01 6.65866554e-01 4.18280910e-01] [8.00112650e-04 5.30314517e-01 7.51614244e-01] [4.69685483e-01 4.70485595e-01 7.51614244e-01] [5.29514405e-01 9.99199887e-01 7.51614244e-01] [3.32533221e-01 1.36352149e-01 9.15052423e-01] [8.63647851e-01 1.96181071e-01 9.15052423e-01] [8.03818929e-01 6.67466779e-01 9.15052423e-01] [9.99199887e-01 4.69685483e-01 2.48385756e-01] [5.30314517e-01 5.29514405e-01 2.48385756e-01] [4.70485595e-01 8.00112650e-04 2.48385756e-01] [6.65866554e-01 8.03018816e-01 5.81719090e-01] [1.96981184e-01 8.62847738e-01 5.81719090e-01] [1.37152262e-01 3.34133446e-01 5.81719090e-01]] cellpar = Cell([[23.964139225813085, 3.571113210274896e-11, 1.6877919419711291e-15], [-11.982069612937448, 20.75355334936343, -3.8461593429957556e-15], [1.005035005926363e-15, 9.895493710194402e-15, 14.768566690087166]]) forces = [[-7.43186078e-26 -7.31735026e-25 -1.09208068e-09] [-7.43186078e-26 -7.31735026e-25 -1.09208068e-09] [-7.43186078e-26 -7.31735026e-25 -1.09208068e-09] [ 7.43186078e-26 7.31735026e-25 1.09208068e-09] [ 7.43186078e-26 7.31735026e-25 1.09208068e-09] [ 7.43186078e-26 7.31735026e-25 1.09208068e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.26941029e-43 -1.74023795e-42 -3.27846565e-12 -1.92992937e-27 -2.73352696e-28 -1.60914115e-43] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0